occ::cg::SolvationContribution Class Reference

Solvation attributed to one neighbour contact, as a set of named channels. More...

#include <solvation_contribution.h>

Public Member Functions
	SolvationContribution ()=default
void	add_energy (std::string_view channel, double value, bool is_forward=true)
void	add_descriptor (std::string_view channel, double value, bool is_forward=true)
const ContributionPair &	energy (std::string_view channel) const
	Zero pair when the channel was never written.
const ContributionPair &	descriptor (std::string_view channel) const
std::vector< std::string >	energy_channels () const
std::vector< std::string >	descriptor_channels () const
double	total_energy () const
	Sum over every energy channel, with the antisymmetric correction when enabled.
double	forward_energy () const
	Summed over every energy channel, without the antisymmetric correction.
double	reverse_energy () const
void	exchange_with (SolvationContribution &other)
bool	has_been_exchanged () const
bool	antisymmetrize () const
void	set_antisymmetrize (bool on)
void	add_coulomb (double value, bool is_forward=true)
void	add_cds (double value, bool is_forward=true)
void	add_coulomb_area (double value, bool is_forward=true)
void	add_cds_area (double value, bool is_forward=true)
const ContributionPair &	coulomb () const
const ContributionPair &	cds () const
const ContributionPair &	coulomb_area () const
const ContributionPair &	cds_area () const

Detailed Description

Solvation attributed to one neighbour contact, as a set of named channels.

Channels are open-ended so a solvation model can carry whatever it produces: SMD uses electrostatic and cds, the σ-potential model uses dielectric and residual plus descriptors like hbond_area. Adding a channel needs no change here, in the partitioner, or in the exchange logic.

Energies are summed into total_energy(); descriptors (areas, per-contact diagnostics) are carried and exchanged the same way but never summed into an energy.

Constructor & Destructor Documentation

SolvationContribution()

occ::cg::SolvationContribution::SolvationContribution ( )

default

Member Function Documentation

add_cds()

void occ::cg::SolvationContribution::add_cds ( double value, bool is_forward = true )

inline

add_cds_area()

void occ::cg::SolvationContribution::add_cds_area ( double value, bool is_forward = true )

inline

add_coulomb()

void occ::cg::SolvationContribution::add_coulomb ( double value, bool is_forward = true )

inline

add_coulomb_area()

void occ::cg::SolvationContribution::add_coulomb_area ( double value, bool is_forward = true )

inline

add_descriptor()

void occ::cg::SolvationContribution::add_descriptor	(	std::string_view	channel,
		double	value,
		bool	is_forward = true )

add_energy()

void occ::cg::SolvationContribution::add_energy	(	std::string_view	channel,
		double	value,
		bool	is_forward = true )

antisymmetrize()

bool occ::cg::SolvationContribution::antisymmetrize ( ) const

inlinenodiscard

cds()

const ContributionPair & occ::cg::SolvationContribution::cds ( ) const

inlinenodiscard

cds_area()

const ContributionPair & occ::cg::SolvationContribution::cds_area ( ) const

inlinenodiscard

coulomb()

const ContributionPair & occ::cg::SolvationContribution::coulomb ( ) const

inlinenodiscard

coulomb_area()

const ContributionPair & occ::cg::SolvationContribution::coulomb_area ( ) const

inlinenodiscard

descriptor()

const ContributionPair & occ::cg::SolvationContribution::descriptor ( std::string_view channel ) const

nodiscard

descriptor_channels()

std::vector< std::string > occ::cg::SolvationContribution::descriptor_channels ( ) const

nodiscard

energy()

const ContributionPair & occ::cg::SolvationContribution::energy ( std::string_view channel ) const

nodiscard

Zero pair when the channel was never written.

energy_channels()

std::vector< std::string > occ::cg::SolvationContribution::energy_channels ( ) const

nodiscard

exchange_with()

void occ::cg::SolvationContribution::exchange_with

(

SolvationContribution &

other

)

forward_energy()

double occ::cg::SolvationContribution::forward_energy ( ) const

nodiscard

Summed over every energy channel, without the antisymmetric correction.

has_been_exchanged()

bool occ::cg::SolvationContribution::has_been_exchanged ( ) const

inlinenodiscard

reverse_energy()

double occ::cg::SolvationContribution::reverse_energy ( ) const

nodiscard

set_antisymmetrize()

void occ::cg::SolvationContribution::set_antisymmetrize ( bool on )

inline

total_energy()

double occ::cg::SolvationContribution::total_energy ( ) const

nodiscard

Sum over every energy channel, with the antisymmetric correction when enabled.

---

The documentation for this class was generated from the following file:

• /home/runner/work/occ/occ/include/occ/cg/solvation_contribution.h